Standard Compound Records

Database Entry: cq_10490

2D-Structure

3D-Structure

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Basic Information

Name:l-(-) threitol
Synonyms:l-(-) threitol;1,2,3,4-Butanetetrol;1,2,3,4-Butanetetrol, [S-(R*,R*)]-;2319-57-5;Erythritol;l-Threitol;butane-1,2,3,4-tetrol;1,2,3, 4-Tetrahydroxybutane;1,2,3,4-Butanetetrol, (R*,S*)-;Phycitol;Erythritol, meso-;Erythrol;Erythrit;Butanetetrol;meso-Erythritol
Molecular Weight:122.1198
Formula:C4H10O4
CAS:2319-57-5;149-32-6
Isomeric SMILES:C(C(C(CO)O)O)O
Canonical SMILES:C(C(C(CO)O)O)O
InChI:InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+
Experimental Water Solubility:6.1E+005 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):-2.29 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):4.59 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:272831
PubChem CID:8998
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|MRY|
MetaCyc ID:|ERYTHRITOL||D-ERYTHRITOL||CPD-6995|
UM-BBD ID:
BMRB ID:|L_threitol|

NMR related

MMCD Experimental_NMR: expnmr_00123 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C317818,13,15,93374.675.724N_A75.3
2C318817,14,16,104374.675.724N_A75.3
3O13617,377N_AN_AN_AN_A
4O14618,487N_AN_AN_AN_A
5O11515,155N_AN_AN_AN_A
6O12516,265N_AN_AN_AN_A
7C216718,12,7,82164.170.944N_A66.2
8C215717,11,5,61164.170.944N_A66.2
9H3213N_AN_A4.812.679N_AN_A
10H4214N_AN_A4.812.679N_AN_A
11H1111N_AN_A4.780.266N_AN_A
12H2112N_AN_A4.780.266N_AN_A
13H9417N_AN_A3.384.648N_AN_A
14H10418N_AN_A3.384.648N_AN_A
15H7316N_AN_A3.5554.446N_AN_A
16H8316N_AN_A3.8055.244N_AN_A
17H5315N_AN_A3.5554.446N_AN_A
18H6315N_AN_A3.8055.244N_AN_A

Mass Spectra related

C12N14 Mass data:122.057908809
C13N14 Mass data:126.071328161
C12N15 Mass data:122.057908809
C13N15 Mass data:126.071328161

Miscellanea

Order_Status:DONE
Organism:bmel29459; bsui204722; smel382
Location:
Isomer:
Salt:
Data Source:pdb;biocyc
Similar Structure:|cq_00357|
Comments: